# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35c26f85-5fa6-4248-a429-5c97d9e518d0/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for BaH2 / Pnma (62) / materials id 23715](https://mdr.nims.go.jp/datasets/5a1cb3e2-a1d2-414c-a6e0-f20e30fa51d6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.633712740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.105775200000000, 0.000000000000000 ] # b - 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symbol: Ba # 97 coordinates: [ 0.379820045000000, 0.083333333333333, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.879820045000000, 0.083333333333333, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.379820045000000, 0.416666666666667, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.879820045000000, 0.416666666666667, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.379820045000000, 0.750000000000000, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.879820045000000, 0.750000000000000, 0.194046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.379820045000000, 0.083333333333333, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.879820045000000, 0.083333333333333, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.379820045000000, 0.416666666666667, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.879820045000000, 0.416666666666667, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.379820045000000, 0.750000000000000, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.879820045000000, 0.750000000000000, 0.694046860000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.120179955000000, 0.250000000000000, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.620179955000000, 0.250000000000000, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.120179955000000, 0.583333333333333, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.620179955000000, 0.583333333333333, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.120179955000000, 0.916666666666667, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.620179955000000, 0.916666666666667, 0.305953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.120179955000000, 0.250000000000000, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.620179955000000, 0.250000000000000, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.120179955000000, 0.583333333333333, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.620179955000000, 0.583333333333333, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.120179955000000, 0.916666666666667, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.620179955000000, 0.916666666666667, 0.805953140000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.129820045000000, 0.083333333333333, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.629820045000000, 0.083333333333333, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.129820045000000, 0.416666666666667, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.629820045000000, 0.416666666666667, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.129820045000000, 0.750000000000000, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.629820045000000, 0.750000000000000, 0.055953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.129820045000000, 0.083333333333333, 0.555953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 128 coordinates: [ 0.629820045000000, 0.083333333333333, 0.555953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 129 coordinates: [ 0.129820045000000, 0.416666666666667, 0.555953140000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 130 coordinates: [ 0.629820045000000, 0.416666666666667, 0.555953140000000 ] mass: 137.327000 reduced_to: 121 - 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